methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide

C13H16BrN3O2 — CID 2859648

IUPACmethyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C13H15N3O2.BrH/c1-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18-2;/h3-7,14H,1,8-9H2,2H3;1H/b14-13+;
InChIKeySXHBPTIGRYXGQA-IERUDJENSA-N
MW326.19 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide

methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide (PubChem CID 2859648) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide
PubChem CID2859648
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Namemethyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C13H15N3O2.BrH/c1-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18-2;/h3-7,14H,1,8-9H2,2H3;1H/b14-13+;
InChIKeySXHBPTIGRYXGQA-IERUDJENSA-N
XLogP1.86
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
ethyl 2-(1-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-4-yl)acetate
CID 56680099
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate;hydrobromide
CID 16192754
ethyl 2-(3-(2-fluorobenzyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrochloride
CID 2931205
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
1-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethyl-2-butanone hydrobromide
CID 2851753
2-(3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanol hydrochloride
CID 2857928
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
butyl (2-imino-3-propyl-2,3-dihydro-1H-benzimidazol-1-yl)acetate
CID 6602924
1-(3-Butyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
CID 6603487
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
CID 53376158
N-(2-Methoxy-ethyl)-2-(3-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetamide
CID 2020993

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide?
The IUPAC name of methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide (CID 2859648) is methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide.
What is the SMILES notation for methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide?
The canonical SMILES for methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide?
The InChIKey is SXHBPTIGRYXGQA-IERUDJENSA-N. The full InChI is InChI=1S/C13H15N3O2.BrH/c1-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18-2;/h3-7,14H,1,8-9H2,2H3;1H/b14-13+;.
What are the key properties of methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide?
methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide has a molecular weight of 326.19 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate;hydrobromide is sourced from PubChem (CID 2859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).